2,2,7,7-tetraethyl-1-hydroxy-1,4-diazepan-5-one

C13H26N2O2 — CID 91988600

IUPAC2,2,7,7-tetraethyl-1-hydroxy-1,4-diazepan-5-one
SMILESCCC1(CC)CNC(=O)CC(CC)(CC)N1O
InChIInChI=1S/C13H26N2O2/c1-5-12(6-2)9-11(16)14-10-13(7-3,8-4)15(12)17/h17H,5-10H2,1-4H3,(H,14,16)
InChIKeyORQZYZOJWIGGAT-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.32
Rot. Bonds4

About 2,2,7,7-tetraethyl-1-hydroxy-1,4-diazepan-5-one

2,2,7,7-tetraethyl-1-hydroxy-1,4-diazepan-5-one (PubChem CID 91988600) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 2,2,7,7-tetraethyl-1-hydroxy-1,4-diazepan-5-one.

Molecular Properties

Compound Name2,2,7,7-tetraethyl-1-hydroxy-1,4-diazepan-5-one
PubChem CID91988600
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name2,2,7,7-tetraethyl-1-hydroxy-1,4-diazepan-5-one
SMILESCCC1(CC)CNC(=O)CC(CC)(CC)N1O
InChIInChI=1S/C13H26N2O2/c1-5-12(6-2)9-11(16)14-10-13(7-3,8-4)15(12)17/h17H,5-10H2,1-4H3,(H,14,16)
InChIKeyORQZYZOJWIGGAT-UHFFFAOYSA-N
XLogP2.32
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,7,7-tetraethyl-1-hydroxy-1,4-diazepan-5-one?
The IUPAC name of 2,2,7,7-tetraethyl-1-hydroxy-1,4-diazepan-5-one (CID 91988600) is 2,2,7,7-tetraethyl-1-hydroxy-1,4-diazepan-5-one.
What is the SMILES notation for 2,2,7,7-tetraethyl-1-hydroxy-1,4-diazepan-5-one?
The canonical SMILES for 2,2,7,7-tetraethyl-1-hydroxy-1,4-diazepan-5-one is CCC1(CC)CNC(=O)CC(CC)(CC)N1O.
What is the InChIKey of 2,2,7,7-tetraethyl-1-hydroxy-1,4-diazepan-5-one?
The InChIKey is ORQZYZOJWIGGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-5-12(6-2)9-11(16)14-10-13(7-3,8-4)15(12)17/h17H,5-10H2,1-4H3,(H,14,16).
What are the key properties of 2,2,7,7-tetraethyl-1-hydroxy-1,4-diazepan-5-one?
2,2,7,7-tetraethyl-1-hydroxy-1,4-diazepan-5-one has a molecular weight of 242.36 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7,7-tetraethyl-1-hydroxy-1,4-diazepan-5-one is sourced from PubChem (CID 91988600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).